TY - JOUR

T1 - Path corrected functionals of stochastic trajectories

T2 - Towards relative free energy and reaction coordinate calculations

AU - Woolf, Thomas B.

N1 - Funding Information:
Thanks are given to Alan Grossfield, Jeremy Fennema, Bernard Brooks, and Richard Pastor for valuable discussion. Support from the NIH (R29 GM54782), the Bard Foundation and the Department of Physiology is gratefully acknowledged.

PY - 1998/6/19

Y1 - 1998/6/19

N2 - A numerical method for estimating the functional of a stochastic differential equation is evaluated for possible application to biomolecular systems. The approach uses variance reduction for stochastic trajectories to estimate relative free energy differences and define paths between initial and end points. The method shows promise as evidenced by application to simple one and two dimensional trial surfaces. This suggests that the approach may be applicable to more complex biomolecular systems.

AB - A numerical method for estimating the functional of a stochastic differential equation is evaluated for possible application to biomolecular systems. The approach uses variance reduction for stochastic trajectories to estimate relative free energy differences and define paths between initial and end points. The method shows promise as evidenced by application to simple one and two dimensional trial surfaces. This suggests that the approach may be applicable to more complex biomolecular systems.

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U2 - 10.1016/S0009-2614(98)00427-8

DO - 10.1016/S0009-2614(98)00427-8

M3 - Article

AN - SCOPUS:0032546697

VL - 289

SP - 433

EP - 441

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -